3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one

C10H16FNO2 — CID 164651214

IUPAC3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one
SMILESO=C1CCOCC1CN1CCC(F)C1
InChIInChI=1S/C10H16FNO2/c11-9-1-3-12(6-9)5-8-7-14-4-2-10(8)13/h8-9H,1-7H2
InChIKeyDIHQSYTYTUHMID-UHFFFAOYSA-N
MW201.24 g/mol
LogP0.64
Rot. Bonds2

About 3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one

3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one (PubChem CID 164651214) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is 3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one
PubChem CID164651214
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Name3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one
SMILESO=C1CCOCC1CN1CCC(F)C1
InChIInChI=1S/C10H16FNO2/c11-9-1-3-12(6-9)5-8-7-14-4-2-10(8)13/h8-9H,1-7H2
InChIKeyDIHQSYTYTUHMID-UHFFFAOYSA-N
XLogP0.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one?
The IUPAC name of 3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one (CID 164651214) is 3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one?
The canonical SMILES for 3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one is O=C1CCOCC1CN1CCC(F)C1.
What is the InChIKey of 3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one?
The InChIKey is DIHQSYTYTUHMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO2/c11-9-1-3-12(6-9)5-8-7-14-4-2-10(8)13/h8-9H,1-7H2.
What are the key properties of 3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one?
3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one has a molecular weight of 201.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoropyrrolidin-1-yl)methyl]oxan-4-one is sourced from PubChem (CID 164651214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).